ChemSpider 2D Image | N-(2-Furylmethyl)-2,4,5-trimethylbenzenesulfonamide | C14H17NO3S

N-(2-Furylmethyl)-2,4,5-trimethylbenzenesulfonamide

  • Molecular FormulaC14H17NO3S
  • Average mass279.355 Da
  • Monoisotopic mass279.092926 Da
  • ChemSpider ID702019

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenesulfonamide, N-(2-furanylmethyl)-2,4,5-trimethyl- [ACD/Index Name]
N-(2-Furylmethyl)-2,4,5-trimethylbenzenesulfonamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2,4,5-triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2,4,5-trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
433955-61-4 [RN]
AC1LFG4C
AGN-PC-0JWA3K
AKOS001414684
AP-263/40917648
GMEABWZYMRXGAC-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00310111 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 435.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.9±31.5 °C
    Index of Refraction: 1.558
    Molar Refractivity: 74.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.41
    ACD/KOC (pH 5.5): 1174.15
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.34
    ACD/KOC (pH 7.4): 1173.53
    Polar Surface Area: 68 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 232.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  3.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  400.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  155.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.67E-007  (Modified Grain method)
        Subcooled liquid VP: 7.95E-006 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  14.86
           log Kow used: 3.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13.11 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.00E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.078E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.56  (KowWin est)
      Log Kaw used:  -5.388  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.948
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7786
       Biowin2 (Non-Linear Model)     :   0.6842
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3573  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2391  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0092
       Biowin6 (MITI Non-Linear Model):   0.0157
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7637
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.00106 Pa (7.95E-006 mm Hg)
      Log Koa (Koawin est  ): 8.948
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00283 
           Octanol/air (Koa) model:  0.000218 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0927 
           Mackay model           :  0.185 
           Octanol/air (Koa) model:  0.0171 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 113.2133 E-12 cm3/molecule-sec
          Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.134 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.142E+004
          Log Koc:  4.331 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.038 (BCF = 109.1)
           log Kow used: 3.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  1E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       9787  hours   (407.8 days)
        Half-Life from Model Lake : 1.069E+005  hours   (4455 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.47  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    14.27  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0874          2.27         1000       
       Water     17.2            900          1000       
       Soil      81.2            1.8e+003     1000       
       Sediment  1.44            8.1e+003     0          
         Persistence Time: 1.12e+003 hr
    
    
    
    
                        

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